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ID: ALA3605182
Max Phase: Preclinical
Molecular Formula: C33H47NO3
Molecular Weight: 505.74
Molecule Type: Small molecule
Associated Items:
ID: ALA3605182
Max Phase: Preclinical
Molecular Formula: C33H47NO3
Molecular Weight: 505.74
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)C[C@H]1C(=O)O[C@@]2(CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)C(=O)CC[C@@H]43)C2)CN1Cc1ccccc1
Standard InChI: InChI=1S/C33H47NO3/c1-22(2)18-28-30(36)37-33(21-34(28)20-23-8-6-5-7-9-23)17-16-31(3)24(19-33)10-11-25-26-12-13-29(35)32(26,4)15-14-27(25)31/h5-9,22,24-28H,10-21H2,1-4H3/t24-,25-,26-,27-,28-,31-,32-,33+/m0/s1
Standard InChI Key: ZXNGALYTDXDNJO-BUHQOFETSA-N
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Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
Chirality: No | Availability: No | Prodrug: No |
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Molecular Weight: 505.74 | Molecular Weight (Monoisotopic): 505.3556 | AlogP: 6.81 | #Rotatable Bonds: 4 |
Polar Surface Area: 46.61 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
#RO5 Violations: 2 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
CX Acidic pKa: | CX Basic pKa: 6.86 | CX LogP: 7.40 | CX LogD: 7.29 |
Aromatic Rings: 1 | Heavy Atoms: 37 | QED Weighted: 0.42 | Np Likeness Score: 1.39 |
1. Djigoué GB, Kenmogne LC, Roy J, Maltais R, Poirier D.. (2015) Design, chemical synthesis and biological evaluation of 3-spiromorpholinone/3-spirocarbamate androsterone derivatives as inhibitors of 17β-hydroxysteroid dehydrogenase type 3., 23 (17): [PMID:26277760] [10.1016/j.bmc.2015.07.049] |
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